2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione

C16H9ClO3S — CID 6481295

IUPAC2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9ClO3S/c17-9-4-6-10(7-5-9)21-14-8-13(19)15-11(16(14)20)2-1-3-12(15)18/h1-8,18H
InChIKeyZVNDQESEJGBAER-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione

2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione (PubChem CID 6481295) has the molecular formula C16H9ClO3S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
PubChem CID6481295
Molecular FormulaC16H9ClO3S
Molecular Weight316.77 g/mol
Exact Mass316.00
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9ClO3S/c17-9-4-6-10(7-5-9)21-14-8-13(19)15-11(16(14)20)2-1-3-12(15)18/h1-8,18H
InChIKeyZVNDQESEJGBAER-UHFFFAOYSA-N
XLogP4.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
CID 70349400
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
CID 6481306
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one
CID 137296820
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
CID 139943484
5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
CID 54177563
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
CID 164618238
5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
CID 54218381
2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
CID 142635586
2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione
CID 19909004

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione (CID 6481295) is 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione is O=C1C(Sc2ccc(Cl)cc2)=CC(=O)c2c(O)cccc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione?
The InChIKey is ZVNDQESEJGBAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO3S/c17-9-4-6-10(7-5-9)21-14-8-13(19)15-11(16(14)20)2-1-3-12(15)18/h1-8,18H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione?
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione has a molecular weight of 316.77 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 6481295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).